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CHEMDIV-ZINC02472101

 MMsINC code: MMs00879403
Type: Neutral
Formula: C20H23N5
SMILES:   n12nc(nc1NC(CC2c1ccc(cc1)C)c1ccc(cc1)CC)N
InChI:   InChI=1/C20H23N5/c1-3-14-6-10-15(11-7-14)17-12-18(16-8-4-13(2)5-9-16)25-20(22-17)23-19(21)24-25/h4-11,17-18H,3,12H2,1-2H3,(H3,21,22,23,24)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.439 g/mol  logS: -5.94768  SlogP: 4.06839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087414  Sterimol/B1: 3.28658  Sterimol/B2: 4.53994  Sterimol/B3: 5.07623
  Sterimol/B4: 7.20423  Sterimol/L: 17.7115 
 
 Surface and Volume Properties
  Accessible surface: 623.755  Positive charged surface: 411.044  Negative charged surface: 212.71  Volume: 337.125
  Hydrophobic surface: 455.329  Hydrophilic surface: 168.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.